MMsINC Database Search


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MMsINC code: MMs02146697

Type: Neutral
Formula: C₁₇H₁₄O₂S

SMILES:

s1c2c(cccc2)c(C)c1COC(=O)c1ccccc1

InChI:

InChI=1/C17H14O2S/c1-12-14-9-5-6-10-15(14)20-16(12)11-19-17(18)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8868 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -5.34833	SlogP: 4.83312	Reactive groups: 0

Topological Properties
Globularity: 0.0837228	Sterimol/B1: 2.13465	Sterimol/B2: 2.33201	Sterimol/B3: 5.77991
Sterimol/B4: 6.03729	Sterimol/L: 16.307

Surface and Volume Properties
Accessible surface: 522.169	Positive charged surface: 264.976	Negative charged surface: 251.899	Volume: 271
Hydrophobic surface: 481.893	Hydrophilic surface: 40.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.